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	hartrees
Energy at 0K	-205.177005
Energy at 298.15K
HF Energy	-205.177005
Nuclear repulsion energy	124.134314

Atom	x (Å)	y (Å)	z (Å)
C1	-0.016	0.120	0.000
N2	-0.193	1.388	0.011
N3	-0.987	-0.874	0.073
N4	1.265	-0.401	-0.080
H5	-1.180	1.626	-0.052
H6	-1.937	-0.551	-0.023
H7	-0.796	-1.704	-0.471
H8	1.966	0.322	0.001
H9	1.445	-1.198	0.515

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2804	1.3907	1.3856	1.9046	2.0347	2.0385	1.9927	2.0333
N2	1.2804		2.3973	2.3099	1.0170	2.6075	3.1864	2.4084	3.1017
N3	1.3907	2.3973		2.3063	2.5108	1.0083	1.0105	3.1867	2.4926
N4	1.3856	2.3099	2.3063		3.1766	3.2065	2.4700	1.0101	1.0103
H5	1.9046	1.0170	2.5108	3.1766		2.3053	3.3784	3.4064	3.8969
H6	2.0347	2.6075	1.0083	3.2065	2.3053		1.6828	3.9998	3.4850
H7	2.0385	3.1864	1.0105	2.4700	3.3784	1.6828		3.4581	2.5003
H8	1.9927	2.4084	3.1867	1.0101	3.4064	3.9998	3.4581		1.6865
H9	2.0333	3.1017	2.4926	1.0103	3.8969	3.4850	2.5003	1.6865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	111.486	C1	N3	H6	115.088
C1	N3	H7	115.283	C1	N4	H8	111.609
C1	N4	H9	115.241	N2	C1	N3	127.611
N2	C1	N4	120.044	N3	C1	N4	112.342
H6	N3	H7	112.933	H8	N4	H9	113.176

Number	Element	Mulliken
1	C	0.245
2	N	-0.533
3	N	-0.596
4	N	-0.580
5	H	0.233
6	H	0.297
7	H	0.307
8	H	0.324
9	H	0.302

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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	x	y	z	Total
	-1.053	-2.819	-0.044	3.010
CHELPG
AIM
ESP

	x	y	z
x	5.899	-0.245	-0.015
y	-0.245	7.046	0.003
z	-0.015	0.003	4.094

<r²>	73.033
(<r²>)^1/2	8.546

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)